20 citations · 138 across the 26 of their papers we have counts for
11 papers · 1 filter
Classification of electronic structures and state preparation for quantum computation of reaction chemistry
Maximilian Mörchen, Guang Hao Low, Thomas Weymuth +3
Quantum computation for chemical problems will require the construction of guiding states with sufficient overlap with a target state. Since easily available and initializable mean…
Multiscale Embedding for Quantum Computing
Leah P. Weisburn, Minsik Cho, Moritz Bensberg +3
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quant…
NEAR: A Training-Free Pre-Estimator of Machine Learning Model Performance
Raphael T. Husistein, Markus Reiher, Marco Eckhoff
Artificial neural networks have been shown to be state-of-the-art machine learning models in a wide variety of applications, including natural language processing and image recogni…
Non-iterative Triples for Transcorrelated Coupled Cluster Theory
Maximilian Mörchen, Alberto Baiardi, Michał Lesiuk +1
We present an implementation of a perturbative triples correction for the coupled cluster ansatz including single and double excitations based on the transcorrelated Hamiltonian. T…
High ground state overlap via quantum embedding methods
Mihael Erakovic, Freek Witteveen, Dylan Harley +7
Quantum computers can accurately compute ground state energies using phase estimation, but this requires a guiding state that has significant overlap with the true ground state. Fo…
Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
Charlotte H. Müller, Miguel Steiner, Jan P. Unsleber +6
Automated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexit…
Vibrational Entanglement through the Lens of Quantum Information Measures
Nina Glaser, Alberto Baiardi, Annina Z. Lieberherr +1
We introduce a quantum information analysis of vibrational wave functions to understand complex vibrational spectra of molecules with strong anharmonic couplings and vibrational re…
Renormalized Internally-Contracted Multireference Coupled Cluster with Perturbative Triples
Robin Feldmann, Markus Reiher
In this work, we combine the many-body formulation of the internally contracted multireference coupled cluster (ic-MRCC) method with Evangelista's multireference formulation of the…
Striking the Right Balance of Encoding Electron Correlation in the Hamiltonian and the Wavefunction Ansatz
Kalman Szenes, Maximilian Moerchen, Paul Fischill +1
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformatio…
SCINE -- Software for Chemical Interaction Networks
Thomas Weymuth, Jan P. Unsleber, Paul L. Tuertscher +11
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculati…
Solving intractable chemical problems by tensor decomposition
Nina Glaser, Markus Reiher
Many complex chemical problems encoded in terms of physics-based models become computationally intractable for traditional numerical approaches due to their unfavourable scaling wi…